Related papers: Polarization effects in ionic solids and melts
A simplified model for a collective dynamics in ionic melts is proposed for the description of optic-like excitations. Within a polarization model of ionic melt the analytical expressions for optic and relaxation dipole modes are obtained.…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Ionic liquids (ILs), also known as room-temperature molten salts, are composed of pure ions with melting points usually below 100 degrees centigrade. Because of their low volatility and vast amounts of species, ILs can serve as "green…
The strongly interacting system created in ultrarelativistic nuclear collisions behaves almost as an ideal fluid with rich patterns of the velocity field exhibiting strong vortical structure. Vorticity of the fluid, via spin-orbit coupling,…
The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
The ferroelectric polarization of perovskite oxides is much larger than implied by displacement of static ionic charges. We use an explicitly correlated scheme to investigate the phenomenon; charge transport is evaluated as a geometric…
Phase transitions in polar binary mixtures can be drastically altered even by a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research in this…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
Statistical description of hydrodynamic processes for ionic melts is proposed with taking into account polarization effects caused by the deformation of external ionic shells. This description is carried out by means of the Zubarev…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
Role of polarization studies in heavy ion physics is discussed with emphasis on the search for quark-gluon plasma formation and studies of its dynamical properties.
The crystal lattice of a complex compound may contain a subsystem of ions with each one possessing two close equilibrium positions (double-well structure). For example, the oxygen ions in the cuprates form such a subsystem. In such a…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…